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MMsINC code: MMs01129562

Type: Tautomer
Formula: C₂₁H₂₂N₂O₃S

SMILES:

S(Cc1cc(ccc1)C(OC)=O)c1ncc(n1CCc1ccccc1)CO

InChI:

InChI=1/C21H22N2O3S/c1-26-20(25)18-9-5-8-17(12-18)15-27-21-22-13-19(14-24)23(21)11-10-16-6-3-2-4-7-16/h2-9,12-13,24H,10-11,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7723 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.40919	SlogP: 4.49617	Reactive groups: 0

Topological Properties
Globularity: 0.0749528	Sterimol/B1: 2.30756	Sterimol/B2: 4.85978	Sterimol/B3: 6.44243
Sterimol/B4: 8.10027	Sterimol/L: 17.8404

Surface and Volume Properties
Accessible surface: 685.465	Positive charged surface: 456.827	Negative charged surface: 228.638	Volume: 372.125
Hydrophobic surface: 544.705	Hydrophilic surface: 140.76

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01129561
COMGENEX-ZINC04156523